Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -152.239703 |
Energy at 298.15K | -152.242586 |
HF Energy | -151.980779 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 36.516834 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3800 | 3636 | 75.13 | |||
2 | A' | 3674 | 3516 | 0.62 | |||
3 | A' | 3581 | 3426 | 223.25 | |||
4 | A' | 1706 | 1632 | 101.93 | |||
5 | A' | 1672 | 1599 | 100.24 | |||
6 | A' | 408 | 391 | 172.89 | |||
7 | A' | 206 | 197 | 13.64 | |||
8 | A' | 152 | 145 | 407.34 | |||
9 | A" | 3841 | 3675 | 52.33 | |||
10 | A" | 728 | 697 | 312.58 | |||
11 | A" | 154 | 148 | 227.00 | |||
12 | A" | 129 | 124 | 9.37 |
A | B | C |
---|---|---|
7.41172 | 0.21841 | 0.21757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.032 | 0.525 | 0.000 |
O2 | -0.009 | 1.506 | 0.000 |
O3 | -0.009 | -1.363 | 0.000 |
H4 | 0.893 | 1.871 | 0.000 |
H5 | -0.392 | -1.769 | 0.799 |
H6 | -0.392 | -1.769 | -0.799 |
H1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
H1 | 0.9821 | 1.8888 | 1.5982 | 2.4660 | 2.4660 | O2 | 0.9821 | 2.8696 | 0.9729 | 3.3932 | 3.3932 | O3 | 1.8888 | 2.8696 | 3.3581 | 0.9742 | 0.9742 | H4 | 1.5982 | 0.9729 | 3.3581 | 3.9424 | 3.9424 | H5 | 2.4660 | 3.3932 | 0.9742 | 3.9424 | 1.5972 | H6 | 2.4660 | 3.3932 | 0.9742 | 3.9424 | 1.5972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 109.674 | H1 | O3 | H5 | 115.153 | |
H1 | O3 | H6 | 115.153 | O2 | H1 | O3 | 176.395 | |
H5 | O3 | H6 | 110.125 |